ACCESSION: MSBNK-RIKEN_ReSpect-PS043005
RECORD_TITLE: Puerarin, 4',7-dihydroxy-8-C-glucosylisoflavone, kakonein, daidzein-8-C-glucoside, Ddze-8-C-Glc, 8-(beta-D-Glucopyranosyl-7-hydroxy-3- (4-hydroxyphenyl)-4H-1-benzopyran-4-one , 8-Glucosyldaidzein; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound EXTRASYNTHESE S.A, 1233 S.
COMMENT: PRIMe compound in-house ID H0038
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Puerarin
CH$NAME: 4',7-dihydroxy-8-C-glucosylisoflavone
CH$NAME: kakonein
CH$NAME: daidzein-8-C-glucoside
CH$NAME: Ddze-8-C-Glc
CH$NAME: 8-(beta-D-Glucopyranosyl-7-hydroxy-3- (4-hydroxyphenyl)-4H-1-benzopyran-4-one
CH$NAME: 8-Glucosyldaidzein
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Isoflavone CLASS3 Daidzein glycoside
CH$FORMULA: C₂₁H₂₀O₉
CH$EXACT_MASS: 416.382
CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2
CH$LINK: CAS 3681-99-0
CH$LINK: KEGG C10524
CH$LINK: PUBCHEM CID:5281807
CH$LINK: INCHIKEY HKEAFJYKMMKDOR-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 417.39

PK$SPLASH: splash10-00kb-0091000000-dd8ec93d4d9bab803582
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  265.0 1441.0 33
  266.0 12271.0 283
  267.0 28034.0 647
  268.0 15701.0 362
  279.0 3669.0 85
  280.0 3099.0 72
  281.0 6233.0 144
  292.0 2334.0 54
  293.0 1900.0 44
  294.0 4614.0 106
  295.0 4560.0 105
  296.0 17836.0 412
  297.0 43282.0 999
  298.0 2058.0 48
  306.0 2010.0 46
  307.0 8803.0 203
  308.0 1647.0 38
  320.0 1485.0 34
  321.0 6780.0 156
  351.0 1647.0 38
  363.0 2873.0 66
  380.0 2155.0 50
  381.0 3180.0 73
  399.0 1309.0 30
//